Universität zu Köln

Endres, Christian P., Mellau, Georg Ch, Harding, Michael E., Martin-Drumel, Marie-Aline ORCID: 0000-0002-5460-4294, Lichau, Holger and Thorwirth, Sven (2021). High-resolution infrared study of vinyl acetylene: The nu(13) (214 cm(-1)) and nu(18 ) (304 cm(-1)) fundamentals. J. Mol. Spectrosc., 379. SAN DIEGO: ACADEMIC PRESS INC ELSEVIER SCIENCE. ISSN 1096-083X

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Abstract

The high resolution vibrational spectrum of vinyl acetylene (C2H3CCH) has been investigated in the far infrared region from 180 to 360 cm(-1) using the Bruker IFS 120 HR spectrometer at Justus-Liebig-Universitat, GieEen, Germany. The two energetically lowest vibrational fundamentals nu(13) and nu(18) at 214 cm(-1) and 304 cm(-1), respectively, were measured at a resolution of 0.0016 cm(-1). In addition to the fundamental modes, several hot bands originating from either nu(13) or nu(18) were observed and analyzed. The spectroscopic analysis was supported by high-level quantum-chemical coupled-cluster calculations and also made use of the Automated Spectral Line Assignment Procedure, ASAP, outlined earlier (MartinDrumel et al., 2015). In addition to the infrared study, so far unpublished millimeter-wave vibrational satellites that were measured in the course of an earlier study of the pure rotational spectrum of vinyl acetylene in its ground vibrational state (Thorwirth and Lichau, 2003) were added to the data set and are reported here for the first time. (C) 2021 Elsevier Inc. All rights reserved.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Endres, Christian P. UNSPECIFIED UNSPECIFIED UNSPECIFIED Mellau, Georg Ch UNSPECIFIED UNSPECIFIED UNSPECIFIED Harding, Michael E. UNSPECIFIED UNSPECIFIED UNSPECIFIED Martin-Drumel, Marie-Aline UNSPECIFIED orcid.org/0000-0002-5460-4294 UNSPECIFIED Lichau, Holger UNSPECIFIED UNSPECIFIED UNSPECIFIED Thorwirth, Sven UNSPECIFIED UNSPECIFIED UNSPECIFIED
URN:	urn:nbn:de:hbz:38-594199
DOI:	10.1016/j.jms.2021.111469
Journal or Publication Title:	J. Mol. Spectrosc.
Volume:	379
Date:	2021
Publisher:	ACADEMIC PRESS INC ELSEVIER SCIENCE
Place of Publication:	SAN DIEGO
ISSN:	1096-083X
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language GAUSSIAN-BASIS SETS; DIPOLE-MOMENT; ROTATIONAL SPECTRUM; MICROWAVE-SPECTRA; CARBON CHAINS; WAVE SPECTRUM; MANY-BODY; VINYLACETYLENE; EQUILIBRIUM; CCSD(T) Multiple languages Physics, Atomic, Molecular & Chemical; Spectroscopy Multiple languages
URI:	http://kups.ub.uni-koeln.de/id/eprint/59419